
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
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 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node048.cluster
Date:   Thu Mar 23 06:24:57 2023
Arch:   x86_64
Pid:    91563
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10760468.648328

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.20 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  432 bands from LCAO basis set

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Pd             Au              
             Pd     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd            AAu                
          Pd             Pd             Pd        
                   Pd     Pd      Au              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Au          
                PPd    Pd       Au                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:29:00  -178.433739
iter:   2 06:30:20  -165.875697  -1.29  -1.20
iter:   3 06:31:43  -162.518558  -1.54  -1.27
iter:   4 06:33:02  -200.015898  -0.82  -1.30
iter:   5 06:34:23  -157.170197  -0.76  -1.25
iter:   6 06:35:46  -144.745018  -1.76  -1.69
iter:   7 06:37:08  -139.817042  -1.88  -1.78
iter:   8 06:38:30  -139.036844  -2.29  -1.84
iter:   9 06:39:53  -138.997144  -2.04  -1.94
iter:  10 06:41:16  -138.013425  -2.85  -2.04
iter:  11 06:42:39  -137.775610  -3.05  -2.13
iter:  12 06:44:02  -137.580227  -2.86  -2.23
iter:  13 06:45:25  -137.514569c -2.95  -2.38
iter:  14 06:46:49  -137.470868c -3.61  -2.43
iter:  15 06:48:13  -137.588700c -3.76  -2.55
iter:  16 06:49:37  -137.442931c -3.51  -2.50
iter:  17 06:50:59  -137.405302c -3.71  -2.66
iter:  18 06:52:22  -137.403061c -4.47  -3.02
iter:  19 06:53:45  -137.401299c -4.86  -3.14
iter:  20 06:55:07  -137.400858c -4.70  -3.27
iter:  21 06:56:31  -137.400519c -5.25  -3.40
iter:  22 06:57:54  -137.400469c -5.69  -3.51
iter:  23 06:59:19  -137.399832c -5.95  -3.52
iter:  24 07:00:42  -137.399769c -5.88  -3.60
iter:  25 07:02:06  -137.399924c -6.02  -3.69
iter:  26 07:03:29  -137.399870c -6.25  -3.74
iter:  27 07:04:39  -137.400145c -6.33  -3.81
iter:  28 07:05:46  -137.399835c -6.18  -3.81
iter:  29 07:06:48  -137.399836c -6.47  -3.99
iter:  30 07:08:02  -137.399672c -6.76  -4.00c
iter:  31 07:09:24  -137.399668c -7.27  -4.32c
iter:  32 07:10:48  -137.399645c -7.24  -4.38c
iter:  33 07:12:11  -137.399672c -7.67c -4.42c

Converged after 33 iterations.

Dipole moment: (-155.828049, 2.037236, 0.034749) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -227.649645
Potential:      +28.575583
External:        +0.000000
XC:             +66.166994
Entropy (-ST):   -2.536934
Local:           -3.224137
--------------------------
Free energy:   -138.668139
Extrapolated:  -137.399672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41753    1.53021
  0   355     -0.39820    1.45724
  0   356     -0.37474    1.35967
  0   357     -0.35017    1.24836

  1   354     -0.34606    1.22900
  1   355     -0.33885    1.19456
  1   356     -0.32429    1.12365
  1   357     -0.30554    1.03047


Fermi level: -0.29944

No gap

Forces in eV/Ang:
  0 Pd    0.03219    0.03300    0.37435
  1 Pd   -0.02892    0.01676    0.37655
  2 Pd    0.21604   -0.16816    0.21016
  3 Pd    0.07961    0.10783    0.08517
  4 Pd   -0.07041    0.02613   -0.18107
  5 Pd    0.06221    0.19466   -0.20785
  6 Pd   -0.18524   -0.09792   -0.05486
  7 Pd   -0.13601    0.19126   -0.10589
  8 Pd    0.18272   -0.11647   -0.05573
  9 Pd   -0.03651    0.29308    0.20822
 10 Pd   -0.05271    0.15641    0.01919
 11 Pd    0.07331    0.31944    0.02744
 12 Pd   -0.02538   -0.00921   -0.10165
 13 Au    0.01689    0.01904   -0.04006
 14 Pd    0.00078    0.14519   -0.18346
 15 Pd    0.13242    0.02331    0.00125
 16 Pd    0.07437    0.16640    0.17434
 17 Pd   -0.13544   -0.26619   -0.06494
 18 Pd   -0.06073    0.03695    0.27603
 19 Pd    0.08043   -0.20122    0.33803
 20 Au   -0.24319    0.21223    0.49160
 21 Pd    0.13709    0.10037   -0.10988
 22 Pd    0.12663    0.12339   -0.28248
 23 Pd   -0.10863   -0.04113   -0.41619
 24 Au   -0.10142   -0.14600   -0.07575
 25 Au    0.19089    0.02721   -0.18948
 26 Au   -0.13158   -0.03658   -0.43902
 27 Pd    0.04693   -0.11371    0.15538
 28 Au    0.07471    0.24883   -0.62786
 29 Pd   -0.26862   -0.20556   -0.28624
 30 Pd    0.09676    0.05598   -0.02669
 31 Pd    0.15026   -0.12199    0.01989
 32 Pd   -0.12326   -0.19765    0.02029
 33 Pd    0.07963   -0.06725    0.03947
 34 Au   -0.15158    0.09926   -0.19691
 35 Pd   -0.34895   -0.17624   -0.14249
 36 Pd    0.32406   -0.12598   -0.08202
 37 Au    0.22088   -0.37322   -0.11099
 38 Pd   -0.17850   -0.09001   -0.02168
 39 Pd   -0.28905    0.21823   -0.15344
 40 Au   -0.21945   -0.11430    0.23241
 41 Au    0.43174    0.12372    0.19345
 42 Pd    0.36910   -0.16961    0.48877
 43 Pd    0.16323   -0.10933    0.40580
 44 Pd   -0.16758    0.00856   -0.18648
 45 Pd   -0.22799    0.10971    0.00024
 46 Au   -0.08915   -0.10159    0.24253
 47 Pd    0.01860   -0.00993   -0.08068

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                          Au             Pd        
                   Pd              Au              
              Pd    Pd      PAu    Pd              
              Pd      Pd     Pd                    
        Au             PPd            Pd           
                 Pd             Au                 
           Pd            PPd             Pd        
                    Pd     Pd      Au              
              Pd    PAu     Au     Pd              
              Pd      Pd     Pd                    
        Pd             Pd             Au           
                 Pd     Pd      Au                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.284105    0.003300   10.037435    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.073180    2.200321   10.037655    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.609711    4.014033   10.840403    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800882    1.842988   10.827903    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273845    3.667021   11.620666    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491921    1.485229   11.617989    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955141    3.288176   12.452674    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164878    1.118448   12.447571    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708786    2.919880   13.271974    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891677    0.762190   13.298369    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378022    2.580727   14.098852    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595438    0.398384   14.099677    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073534    2.197724   14.906154    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.282575    0.001904   14.912313    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792998    1.846723   15.717360    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601349    4.033180   15.735831    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493137    1.482403   16.572527    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.267342    3.637790   16.548599    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172406    1.103017   17.402083    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981708    3.277845   17.408283    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.871008    0.754105   18.243026    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704222    2.941563   18.182879    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600770    0.378779   18.985005    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372430    2.560973   18.971634    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861116    4.382690    9.992425    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.685534    6.598656    9.981052    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.165321    8.424482   10.775485    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387986    6.218123   10.834925    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.878729    8.086582   11.575988    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049210    5.842498   11.610149    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.573714    7.700855   12.455491    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.783878    5.484413   12.460149    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.268560    7.309052   13.279575    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493663    5.123447   13.281493    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.958507    6.972302   14.077242    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.143584    4.746107   14.082684    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.698850    6.583337   14.908118    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.893346    4.359968   14.905220    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365443    6.220493   15.733539    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.149574    8.449962   15.720362    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.054127    5.851624   16.578334    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.914432    8.074071   16.574438    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.805761    5.479652   17.423357    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580361    7.684325   17.415059    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468942    5.131028   18.175219    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.258087    7.339787   18.193891    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.169563    4.753572   19.037506    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.975525    6.961383   19.005185    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:14:27  -143.703257  -1.37
iter:   2 07:15:55  -141.360644  -1.80  -1.89
iter:   3 07:17:26  -145.901959  -1.96  -1.98
iter:   4 07:18:59  -138.311434  -2.52  -1.82
iter:   5 07:20:30  -137.910710  -2.99  -2.37
iter:   6 07:22:03  -137.789334  -3.27  -2.55
iter:   7 07:23:34  -137.754024c -3.52  -2.68
iter:   8 07:25:04  -137.742258c -3.59  -2.78
iter:   9 07:26:35  -137.725948c -4.35  -2.89
iter:  10 07:28:06  -137.720837c -4.61  -3.01
iter:  11 07:29:37  -137.721031c -4.54  -3.14
iter:  12 07:31:07  -137.720452c -4.78  -3.24
iter:  13 07:32:38  -137.720201c -5.25  -3.37
iter:  14 07:34:08  -137.719547c -5.11  -3.48
iter:  15 07:35:40  -137.720200c -5.28  -3.64
iter:  16 07:37:09  -137.718892c -5.69  -3.59
iter:  17 07:38:41  -137.718561c -5.93  -3.79
iter:  18 07:40:16  -137.718279c -6.07  -3.88
iter:  19 07:41:51  -137.718231c -6.46  -4.01c
iter:  20 07:43:24  -137.718189c -6.39  -4.08c
iter:  21 07:44:56  -137.718231c -6.70  -4.18c
iter:  22 07:46:27  -137.718283c -7.01  -4.25c
iter:  23 07:47:57  -137.718310c -6.92  -4.27c
iter:  24 07:49:29  -137.718352c -7.01  -4.44c
iter:  25 07:51:00  -137.718354c -7.33  -4.64c
iter:  26 07:52:31  -137.718331c -7.56c -4.73c

Converged after 26 iterations.

Dipole moment: (-152.297138, 3.371204, 0.031048) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -238.530234
Potential:      +37.948834
External:        +0.000000
XC:             +67.368701
Entropy (-ST):   -2.531448
Local:           -3.239908
--------------------------
Free energy:   -138.984055
Extrapolated:  -137.718331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42205    1.51526
  0   355     -0.40191    1.43752
  0   356     -0.38060    1.34749
  0   357     -0.34820    1.19798

  1   354     -0.35383    1.22486
  1   355     -0.34437    1.17950
  1   356     -0.33018    1.11007
  1   357     -0.31583    1.03872


Fermi level: -0.30808

No gap

Forces in eV/Ang:
  0 Pd   -0.01048    0.01202    0.20008
  1 Pd   -0.02325    0.01259    0.18065
  2 Pd    0.05269   -0.01386    0.04658
  3 Pd    0.00950    0.05880    0.04728
  4 Pd   -0.06285    0.01259   -0.17339
  5 Pd    0.04683    0.07365   -0.13807
  6 Pd   -0.06715    0.05779    0.00943
  7 Pd   -0.05402    0.03045    0.05685
  8 Pd    0.10847   -0.01508   -0.06798
  9 Pd   -0.03018    0.00079   -0.08778
 10 Pd   -0.01222   -0.00760   -0.01716
 11 Pd    0.02789    0.01514   -0.04462
 12 Pd   -0.09507    0.05704    0.03401
 13 Au   -0.09267    0.07285    0.06184
 14 Pd    0.01649   -0.09759    0.11399
 15 Pd    0.03874   -0.01154   -0.05105
 16 Pd    0.06756   -0.00622   -0.06327
 17 Pd    0.08796   -0.06075   -0.01973
 18 Pd   -0.01681   -0.01971    0.16391
 19 Pd    0.01550   -0.00378    0.16455
 20 Au   -0.04912    0.00621    0.21259
 21 Pd    0.00568   -0.00273   -0.05454
 22 Pd    0.04309    0.10715   -0.08013
 23 Pd   -0.05474    0.01948   -0.16052
 24 Au    0.04685   -0.02606   -0.01195
 25 Au    0.13304   -0.11729   -0.08187
 26 Au    0.03883   -0.04091   -0.12341
 27 Pd   -0.01605   -0.07947    0.05154
 28 Au   -0.02358    0.04764   -0.27366
 29 Pd   -0.03423   -0.03495   -0.15994
 30 Pd   -0.08442    0.03917    0.00415
 31 Pd   -0.01890    0.04445   -0.08310
 32 Pd   -0.00380   -0.00022   -0.06413
 33 Pd   -0.02563   -0.04118   -0.00594
 34 Au    0.05657   -0.01796   -0.02243
 35 Pd    0.01252   -0.03787    0.03530
 36 Pd   -0.04899   -0.02277   -0.00491
 37 Au   -0.08515    0.13945    0.07651
 38 Pd    0.00121   -0.02263    0.02430
 39 Pd    0.05241    0.04425    0.09192
 40 Au    0.10044   -0.04538   -0.08452
 41 Au   -0.01636   -0.08095   -0.09315
 42 Pd    0.01692   -0.05688    0.18203
 43 Pd    0.13144   -0.02098    0.23681
 44 Pd    0.03786    0.00957   -0.03811
 45 Pd   -0.06639    0.04375    0.01455
 46 Au   -0.12601   -0.05373    0.13028
 47 Pd   -0.02868    0.03211   -0.10664

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                          Au             Pd        
                   Pd              Au              
              Pd    Pd      PAu    Pd              
              Pd      Pd     Pd                    
        Au             PPd            Pd           
                 Pd             Au                 
           Pd            PPd             Pd        
                    Pd    Pd       Au              
              Pd    PAu     Au     Pd              
              Pd      Pd     Pd                    
        Pd             Pd             Au           
                 Pd     Pd      Au                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.283446    0.005462   10.069908    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069700    2.202228   10.067749    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.620625    4.008923   10.850435    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803667    1.852487   10.835511    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264593    3.669116   11.595408    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.499010    1.498325   11.596595    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943045    3.293412   12.452747    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155408    1.126090   12.452530    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.725983    2.915657   13.262377    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887180    0.768182   13.291612    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375439    2.582924   14.097099    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600390    0.406695   14.094665    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061170    2.204650   14.908351    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.271361    0.011370   14.919218    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795070    1.837475   15.727884    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.608841    4.032211   15.729492    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503055    1.484973   16.568144    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.275586    3.624863   16.544834    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169089    1.101302   17.428068    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985258    3.273328   17.435596    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.859994    0.759146   18.279415    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707687    2.943241   18.173870    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.608688    0.394619   18.969334    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363421    2.562574   18.943252    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.864918    4.376505    9.989412    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.705959    6.584580    9.967035    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.167517    8.418645   10.751271    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386929    6.205929   10.844474    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.877292    8.097525   11.529245    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.039541    5.834007   11.584453    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.565134    7.706864   12.455472    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.784542    5.487502   12.450188    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.265607    7.305051   13.271988    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492069    5.116960   13.281546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.962512    6.972059   14.070487    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.138128    4.737842   14.084221    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.699258    6.577966   14.905856    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.887171    4.369850   14.912528    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.362005    6.215862   15.736133    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.150297    8.459867   15.728737    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.062237    5.843668   16.572468    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.921073    8.066466   16.566714    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.815292    5.469149   17.455879    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.600030    7.679512   17.452743    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470292    5.132394   18.166718    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.245226    7.347448   18.195709    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.152061    4.744831   19.058625    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.972324    6.965187   18.990267    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:54:43  -139.882948  -1.93
iter:   2 07:56:16  -144.848583  -1.95  -2.11
iter:   3 07:57:47  -139.288619  -2.28  -1.87
iter:   4 07:59:20  -137.901272  -3.11  -2.22
iter:   5 08:00:51  -137.844520  -3.50  -2.76
iter:   6 08:02:23  -137.821298c -4.10  -2.82
iter:   7 08:03:55  -137.811544c -4.26  -3.00
iter:   8 08:05:27  -137.807918c -4.36  -3.12
iter:   9 08:06:59  -137.806880c -4.84  -3.26
iter:  10 08:08:30  -137.809292c -5.13  -3.36
iter:  11 08:10:01  -137.806250c -5.23  -3.33
iter:  12 08:11:32  -137.806199c -5.27  -3.53
iter:  13 08:13:03  -137.806184c -5.79  -3.68
iter:  14 08:14:34  -137.805868c -5.70  -3.78
iter:  15 08:16:05  -137.805715c -5.89  -3.92
iter:  16 08:17:35  -137.805719c -6.31  -4.01c
iter:  17 08:19:06  -137.805537c -6.34  -3.94
iter:  18 08:20:36  -137.805421c -6.74  -4.08c
iter:  19 08:22:07  -137.805368c -6.88  -4.26c
iter:  20 08:23:39  -137.805336c -7.02  -4.34c
iter:  21 08:25:09  -137.805359c -7.24  -4.49c
iter:  22 08:26:40  -137.805361c -7.31  -4.58c
iter:  23 08:28:11  -137.805385c -7.59c -4.60c

Converged after 23 iterations.

Dipole moment: (-152.535920, 3.095876, 0.029109) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -241.737374
Potential:      +40.532008
External:        +0.000000
XC:             +67.893155
Entropy (-ST):   -2.521567
Local:           -3.232390
--------------------------
Free energy:   -139.066168
Extrapolated:  -137.805385

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42726    1.50851
  0   355     -0.40674    1.42857
  0   356     -0.38399    1.33136
  0   357     -0.35125    1.17873

  1   354     -0.36164    1.22853
  1   355     -0.35074    1.17626
  1   356     -0.33443    1.09625
  1   357     -0.32115    1.03016


Fermi level: -0.31512

No gap

Forces in eV/Ang:
  0 Pd   -0.00374   -0.02371    0.06863
  1 Pd    0.00094   -0.00380    0.05354
  2 Pd   -0.03466    0.03545   -0.05720
  3 Pd   -0.02318    0.03786    0.00857
  4 Pd   -0.00678    0.01377   -0.06552
  5 Pd    0.00109   -0.01450   -0.06867
  6 Pd    0.01836    0.08826    0.08811
  7 Pd    0.00644   -0.02781    0.12520
  8 Pd   -0.07633    0.03532    0.05187
  9 Pd   -0.01610   -0.04259   -0.05262
 10 Pd    0.00926   -0.00883   -0.06425
 11 Pd   -0.05217   -0.05065   -0.10062
 12 Pd    0.03247   -0.00124    0.06758
 13 Au    0.02407   -0.05915    0.08274
 14 Pd   -0.03906   -0.01083    0.04533
 15 Pd   -0.04132   -0.02482   -0.04095
 16 Pd   -0.01697   -0.07698   -0.11255
 17 Pd    0.10301    0.05447    0.01073
 18 Pd    0.03282   -0.02466    0.07798
 19 Pd   -0.01159    0.02692    0.08538
 20 Au    0.02881   -0.03741    0.10714
 21 Pd   -0.02444   -0.03058   -0.03540
 22 Pd   -0.01686    0.04551   -0.06129
 23 Pd   -0.03298    0.03975   -0.01411
 24 Au    0.06719    0.00095   -0.00894
 25 Au    0.08233   -0.09844   -0.03788
 26 Au    0.02494   -0.02540   -0.02843
 27 Pd   -0.02062   -0.00029    0.00518
 28 Au    0.01161   -0.03767   -0.11621
 29 Pd    0.03338    0.02005   -0.05315
 30 Pd   -0.10106   -0.00286    0.03769
 31 Pd   -0.05918    0.04725   -0.06264
 32 Pd    0.01657    0.05342    0.00330
 33 Pd   -0.01707    0.02913    0.01267
 34 Au    0.00554    0.05119   -0.14233
 35 Pd    0.02011    0.04609   -0.03571
 36 Pd   -0.02300    0.01333    0.04868
 37 Au    0.03205   -0.02698    0.04196
 38 Pd    0.05244    0.05155   -0.01587
 39 Pd    0.02693   -0.00165    0.05105
 40 Au   -0.00945   -0.02324    0.03653
 41 Au    0.01364   -0.04354   -0.03177
 42 Pd   -0.02218    0.01090    0.06088
 43 Pd   -0.03230    0.01237    0.07966
 44 Pd    0.07344   -0.01941   -0.00034
 45 Pd    0.08535   -0.04785    0.01606
 46 Au   -0.06469    0.03453   -0.00637
 47 Pd   -0.05870    0.01852   -0.08435

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                                Pd                 
                         PAu             Pd        
                   Pd              Au              
              Pd    Pd      PAu    Pd              
              Pd      Pd     Pd                    
        Au             PPd            Pd           
                 Pd             Au                 
           Pd            PPd             Pd        
                    Pd    Pd       Au              
              Pd    PAu     Au     Pd              
              Pd      Pd     Pd                    
        Pd             PPd            Au           
                 Pd             Au                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.282961    0.003388   10.094145    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068292    2.202570   10.089111    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.621830    4.010375   10.848273    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802267    1.861923   10.840172    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259672    3.671935   11.575824    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.502302    1.502851   11.577824    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939480    3.306301   12.464028    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151636    1.126782   12.470154    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.723743    2.917836   13.265228    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883070    0.767108   13.283763    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375281    2.583822   14.088071    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595904    0.405629   14.079657    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060653    2.207002   14.917330    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.270496    0.007212   14.932460    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790668    1.833737   15.736371    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607216    4.028740   15.721697    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505105    1.477046   16.552960    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291258    3.625135   16.544332    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171719    1.097683   17.450336    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985689    3.273606   17.459835    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.857759    0.757760   18.311160    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706833    2.940610   18.164927    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.610422    0.407566   18.953088    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354810    2.568120   18.927447    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.874447    4.373155    9.986495    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.726045    6.566470    9.955256    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.170600    8.412800   10.734943    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384171    6.200424   10.849973    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.878891    8.098603   11.491337    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.038212    5.831854   11.565509    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549287    7.709179   12.460253    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.778137    5.493955   12.438310    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.265719    7.309067   13.269749    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489842    5.117864   13.283561    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.963537    6.979552   14.047503    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.135973    4.739461   14.078921    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.698943    6.576722   14.910817    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.890876    4.366990   14.919943    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366254    6.220253   15.734824    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.151836    8.465092   15.737419    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.062266    5.836699   16.576975    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.928810    8.058832   16.561153    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.818856    5.465316   17.480018    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.604401    7.678481   17.480643    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479206    5.130397   18.162007    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.249924    7.344839   18.198523    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.136219    4.745333   19.067612    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.963486    6.968988   18.972851    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:30:26  -138.577033  -2.23
iter:   2 08:31:58  -139.707854  -2.42  -2.30
iter:   3 08:33:29  -138.848116  -2.71  -2.17
iter:   4 08:34:59  -137.882858  -3.43  -2.27
iter:   5 08:36:29  -137.860222  -4.03  -2.97
iter:   6 08:37:58  -137.851664c -4.31  -3.07
iter:   7 08:39:27  -137.849204c -4.53  -3.24
iter:   8 08:40:56  -137.848666c -5.00  -3.36
iter:   9 08:42:23  -137.848416c -5.22  -3.44
iter:  10 08:43:52  -137.849798c -5.24  -3.58
iter:  11 08:45:21  -137.848352c -5.57  -3.55
iter:  12 08:46:48  -137.848107c -5.93  -3.81
iter:  13 08:48:19  -137.848048c -6.19  -3.90
iter:  14 08:49:45  -137.847836c -6.14  -3.98
iter:  15 08:51:08  -137.847755c -6.26  -4.13c
iter:  16 08:52:37  -137.847727c -6.69  -4.28c
iter:  17 08:54:05  -137.847730c -6.93  -4.34c
iter:  18 08:55:33  -137.847747c -6.99  -4.41c
iter:  19 08:57:02  -137.847726c -7.33  -4.28c
iter:  20 08:58:31  -137.847724c -7.39  -4.53c
iter:  21 08:59:59  -137.847742c -7.66c -4.63c

Converged after 21 iterations.

Dipole moment: (-152.503643, 3.222389, 0.027425) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -243.743333
Potential:      +42.139681
External:        +0.000000
XC:             +68.233025
Entropy (-ST):   -2.514135
Local:           -3.220047
--------------------------
Free energy:   -139.104809
Extrapolated:  -137.847742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43458    1.50330
  0   355     -0.41518    1.42742
  0   356     -0.38970    1.31792
  0   357     -0.35880    1.17307

  1   354     -0.37090    1.23108
  1   355     -0.36084    1.18295
  1   356     -0.34016    1.08143
  1   357     -0.32840    1.02280


Fermi level: -0.32384

No gap

Forces in eV/Ang:
  0 Pd    0.01636   -0.03280   -0.00959
  1 Pd    0.01541   -0.01398    0.01067
  2 Pd   -0.03693    0.00365   -0.04727
  3 Pd   -0.02318   -0.00844    0.00193
  4 Pd    0.01810   -0.00236    0.00857
  5 Pd   -0.04116   -0.01001   -0.00363
  6 Pd    0.02277    0.03915    0.05145
  7 Pd    0.03007   -0.02536    0.07980
  8 Pd   -0.07497    0.02526    0.02245
  9 Pd   -0.01019   -0.01218   -0.02622
 10 Pd    0.01325   -0.01682   -0.03365
 11 Pd   -0.04429   -0.02879   -0.06847
 12 Pd    0.04022   -0.02340    0.06744
 13 Au    0.02278   -0.04607    0.05345
 14 Pd   -0.03545   -0.04177    0.02109
 15 Pd    0.02006   -0.01176    0.01971
 16 Pd   -0.00412   -0.00973   -0.09458
 17 Pd   -0.00078    0.02086   -0.02141
 18 Pd    0.02307   -0.01261    0.02536
 19 Pd   -0.00697    0.01335    0.04541
 20 Au    0.03274   -0.00829    0.01771
 21 Pd   -0.01721   -0.01564   -0.01655
 22 Pd   -0.03241    0.00389   -0.00203
 23 Pd   -0.01805    0.01264    0.02836
 24 Au    0.02092   -0.00106   -0.02711
 25 Au    0.03338   -0.03074   -0.04016
 26 Au    0.00314    0.00142    0.01309
 27 Pd    0.01021    0.04452   -0.00322
 28 Au    0.02633   -0.03355   -0.08006
 29 Pd    0.02615    0.02674   -0.02243
 30 Pd   -0.04337   -0.02483    0.04460
 31 Pd   -0.03032    0.02427    0.00716
 32 Pd   -0.00359    0.05320   -0.00190
 33 Pd   -0.02424    0.04072    0.00073
 34 Au   -0.00547   -0.01057   -0.02926
 35 Pd    0.03917    0.06642   -0.02778
 36 Pd   -0.03487   -0.00286    0.04629
 37 Au   -0.00711    0.04803    0.05054
 38 Pd    0.03307    0.02031   -0.00295
 39 Pd    0.06671   -0.03292    0.03130
 40 Au    0.03370    0.01299   -0.06931
 41 Au   -0.03747   -0.02914   -0.06105
 42 Pd   -0.02042    0.02601   -0.01458
 43 Pd   -0.04218    0.00221    0.00545
 44 Pd    0.01294   -0.01468   -0.01830
 45 Pd    0.06192   -0.03517    0.02282
 46 Au   -0.00374    0.03865    0.00091
 47 Pd   -0.02027    0.00371    0.01045

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                                Pd                 
                         PAu             Pd        
                    Pd             Au              
              Pd    Pd      PAu    Pd              
              Pd      Pd     Pd                    
        Au             PPd            Pd           
                 Pd             Au                 
           Pd            PPd             Pd        
                    Pd     Pd      Au              
              Pd    PAu     Au     Pd              
              Pd      Pd     Pd                    
        Pd             PPd            Au           
                 Pd             Au                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.285209   -0.001554   10.104853    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069596    2.200942   10.101616    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.618910    4.010131   10.842759    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799147    1.864944   10.842964    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259549    3.672759   11.567870    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.498394    1.504902   11.568668    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939677    3.315884   12.474521    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153281    1.124922   12.486886    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714890    2.921190   13.268061    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.879780    0.766832   13.277805    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376648    2.582537   14.080474    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589053    0.403332   14.065004    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064852    2.205048   14.929453    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.272390    0.000460   14.944590    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784516    1.826277   15.742276    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610896    4.026020   15.721533    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506454    1.474222   16.535176    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296136    3.625795   16.540480    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175209    1.094773   17.464381    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985510    3.274327   17.477712    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.859657    0.757528   18.328873    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705026    2.938166   18.158530    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.607639    0.414112   18.945211    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348303    2.571579   18.922188    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880264    4.370784    9.981145    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.739670    6.555334    9.943810    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.171674    8.410511   10.727691    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384882    6.203418   10.852759    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.883271    8.096260   11.461277    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.039479    5.833331   11.552862    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537870    7.707171   12.467933    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.772566    5.499178   12.434836    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.264445    7.316655   13.268103    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485869    5.123003   13.284428    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.962879    6.980644   14.035000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.138972    4.747863   14.072974    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.695199    6.574887   14.918339    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.891198    4.372541   14.929684    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371175    6.223621   15.734197    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160745    8.463845   15.744735    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.067058    5.835197   16.568738    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.928168    8.052099   16.550749    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.819456    5.466121   17.490444    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.602375    7.677556   17.495255    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483184    5.127884   18.156370    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.257919    7.340274   18.202807    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.128795    4.749687   19.073574    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.957703    6.971006   18.967285    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:02:08  -138.033200  -2.56
iter:   2 09:03:37  -138.341927  -3.02  -2.63
iter:   3 09:05:04  -138.154947c -3.29  -2.44
iter:   4 09:06:31  -137.871846  -3.96  -2.51
iter:   5 09:08:01  -137.869365c -4.56  -3.23
iter:   6 09:09:29  -137.866747c -4.73  -3.29
iter:   7 09:10:57  -137.866282c -4.93  -3.43
iter:   8 09:12:25  -137.865755c -5.40  -3.55
iter:   9 09:13:51  -137.866077c -5.34  -3.66
iter:  10 09:15:15  -137.865783c -5.71  -3.74
iter:  11 09:16:40  -137.865664c -6.09  -3.88
iter:  12 09:18:06  -137.865589c -6.28  -3.99
iter:  13 09:19:33  -137.865555c -6.31  -4.10c
iter:  14 09:21:00  -137.865446c -6.52  -4.27c
iter:  15 09:22:26  -137.865452c -6.89  -4.40c
iter:  16 09:23:54  -137.865422c -7.11  -4.47c
iter:  17 09:25:22  -137.865435c -7.34  -4.43c
iter:  18 09:26:50  -137.865418c -7.41c -4.49c

Converged after 18 iterations.

Dipole moment: (-152.351551, 3.601326, 0.026334) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -245.128446
Potential:      +43.239491
External:        +0.000000
XC:             +68.480352
Entropy (-ST):   -2.511470
Local:           -3.201080
--------------------------
Free energy:   -139.121152
Extrapolated:  -137.865418

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43910    1.49983
  0   355     -0.42011    1.42528
  0   356     -0.39352    1.31055
  0   357     -0.36510    1.17717

  1   354     -0.37634    1.23100
  1   355     -0.36760    1.18925
  1   356     -0.34402    1.07350
  1   357     -0.33276    1.01737


Fermi level: -0.32929

No gap

Forces in eV/Ang:
  0 Pd    0.00667   -0.01312   -0.00324
  1 Pd    0.01315   -0.01162    0.00921
  2 Pd   -0.01004   -0.00178   -0.00019
  3 Pd   -0.01813   -0.02129    0.00133
  4 Pd    0.00546   -0.00141    0.04142
  5 Pd   -0.01432   -0.00727    0.02425
  6 Pd    0.00960    0.00600    0.01163
  7 Pd    0.00424   -0.00945    0.00847
  8 Pd   -0.03032    0.02657    0.02053
  9 Pd    0.00605   -0.00962   -0.00749
 10 Pd    0.00912    0.00264   -0.02287
 11 Pd   -0.01761   -0.00456   -0.03184
 12 Pd    0.01792   -0.00320    0.04049
 13 Au    0.01122   -0.01835    0.02217
 14 Pd   -0.00955    0.00386   -0.00444
 15 Pd    0.00350   -0.00361    0.00199
 16 Pd   -0.01354   -0.00241   -0.01484
 17 Pd   -0.00475    0.00774   -0.00753
 18 Pd    0.00168   -0.00725    0.00215
 19 Pd   -0.01768    0.01916    0.01952
 20 Au    0.01261    0.00261   -0.01779
 21 Pd   -0.00493    0.00169   -0.00677
 22 Pd   -0.02255   -0.01668   -0.01287
 23 Pd   -0.00241   -0.00579    0.00972
 24 Au   -0.00787   -0.00002   -0.00692
 25 Au    0.00709    0.00021   -0.01942
 26 Au    0.00961    0.01463    0.02806
 27 Pd    0.01144    0.02104    0.00903
 28 Au    0.01399   -0.02930   -0.04118
 29 Pd    0.01891    0.01543   -0.00970
 30 Pd    0.00032   -0.01039    0.00752
 31 Pd   -0.00044    0.00001   -0.00018
 32 Pd   -0.00493    0.02621    0.00039
 33 Pd   -0.01006    0.00613   -0.00759
 34 Au   -0.00666    0.00717   -0.03494
 35 Pd   -0.00111    0.01786   -0.02322
 36 Pd    0.00031   -0.00850    0.02701
 37 Au    0.01444   -0.00578    0.04162
 38 Pd    0.01401    0.00152    0.00704
 39 Pd    0.02173   -0.02946    0.01207
 40 Au    0.00079   -0.00272   -0.00585
 41 Au   -0.01525    0.01804   -0.00233
 42 Pd   -0.01471    0.01558   -0.02159
 43 Pd   -0.01599    0.00489   -0.01872
 44 Pd   -0.01030    0.00070   -0.00886
 45 Pd    0.01119   -0.01500    0.00153
 46 Au    0.02436    0.02488   -0.02327
 47 Pd    0.00913   -0.01174    0.02167

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                          Au             Pd        
                    Pd             Au              
              Pd    Pd      PAu    Pd              
              Pd      Pd     Pd                    
        Au             PPd            Pd           
                 Pd             Au                 
           Pd            PPd             Pd        
                    Pd     Pd      Au              
              Pd    PAu     Au     Pd              
              Pd      Pd     Pd                    
        Pd             PPd            Au           
                 Pd             Au                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.286382   -0.004070   10.107859    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071365    2.199237   10.106347    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.617423    4.009833   10.841990    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796292    1.863247   10.843950    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259803    3.672862   11.570565    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496221    1.504768   11.569106    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940534    3.318871   12.478142    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153725    1.123570   12.491501    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709913    2.925178   13.271004    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.879768    0.765547   13.275282    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377988    2.582699   14.075902    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585631    0.402441   14.057816    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067452    2.204628   14.937092    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.273754   -0.002860   14.950122    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782201    1.825086   15.743372    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.612055    4.024950   15.721285    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505263    1.473175   16.529636    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297187    3.626634   16.538780    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176004    1.093164   17.468391    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983273    3.276896   17.484675    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.861288    0.757837   18.331445    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704108    2.937905   18.156076    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.604517    0.413899   18.941340    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.346408    2.571650   18.921347    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880684    4.370157    9.979228    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.744043    6.552472    9.938684    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.173338    8.411668   10.729039    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386326    6.206102   10.854801    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.885763    8.092343   11.448590    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.041915    5.835325   11.548226    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535199    7.705746   12.470322    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.771336    5.500404   12.433507    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.263571    7.321386   13.267559    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483758    5.124480   13.283635    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.962146    6.981960   14.027525    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.139229    4.751408   14.068936    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.694483    6.573336   14.923195    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.892951    4.373074   14.937199    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373912    6.224410   15.735058    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165212    8.460214   15.748125    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.068294    5.834158   16.566520    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.926360    8.052789   16.548243    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.817890    5.467886   17.490963    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.600676    7.677908   17.497156    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482925    5.127541   18.153971    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.260521    7.337692   18.203849    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.129692    4.753405   19.072379    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.957537    6.970065   18.968152    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:29:00  -137.900719  -3.30
iter:   2 09:30:28  -137.902677  -3.87  -3.00
iter:   3 09:31:57  -137.944908c -4.12  -3.01
iter:   4 09:33:26  -137.870724c -4.61  -2.79
iter:   5 09:34:55  -137.869615c -5.34  -3.56
iter:   6 09:36:26  -137.869091c -5.36  -3.62
iter:   7 09:37:58  -137.868857c -5.68  -3.78
iter:   8 09:39:28  -137.868914c -6.10  -3.89
iter:   9 09:40:57  -137.869198c -6.21  -4.01c
iter:  10 09:42:27  -137.869224c -6.27  -3.92
iter:  11 09:43:57  -137.868933c -6.61  -3.96
iter:  12 09:45:28  -137.868989c -6.88  -4.26c
iter:  13 09:46:58  -137.868927c -7.19  -4.31c
iter:  14 09:48:31  -137.868922c -7.17  -4.39c
iter:  15 09:50:02  -137.868902c -7.24  -4.50c
iter:  16 09:51:33  -137.868905c -7.54c -4.55c

Converged after 16 iterations.

Dipole moment: (-152.213940, 3.808930, 0.027859) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -245.519492
Potential:      +43.585308
External:        +0.000000
XC:             +68.535474
Entropy (-ST):   -2.511757
Local:           -3.214316
--------------------------
Free energy:   -139.124783
Extrapolated:  -137.868905

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44094    1.50006
  0   355     -0.42192    1.42543
  0   356     -0.39515    1.30990
  0   357     -0.36712    1.17837

  1   354     -0.37799    1.23041
  1   355     -0.37013    1.19291
  1   356     -0.34520    1.07056
  1   357     -0.33389    1.01416


Fermi level: -0.33106

No gap

Forces in eV/Ang:
  0 Pd    0.00798   -0.00003   -0.00361
  1 Pd   -0.00303   -0.00515    0.00257
  2 Pd    0.00188   -0.00774    0.00531
  3 Pd    0.00046   -0.00821    0.00144
  4 Pd    0.00154   -0.00214    0.02480
  5 Pd   -0.00945   -0.00465    0.01821
  6 Pd    0.00209    0.00345    0.01875
  7 Pd   -0.00437    0.00360    0.01037
  8 Pd   -0.01220    0.01041    0.00526
  9 Pd    0.00595    0.00663    0.00433
 10 Pd    0.00471   -0.00488   -0.00071
 11 Pd   -0.00068    0.00069   -0.02309
 12 Pd    0.00066   -0.00388    0.01356
 13 Au   -0.00264    0.01282   -0.00788
 14 Pd   -0.00225   -0.00004   -0.00810
 15 Pd    0.02148   -0.00534   -0.00543
 16 Pd   -0.00340    0.00865   -0.01239
 17 Pd   -0.01418   -0.00515   -0.00992
 18 Pd   -0.00246    0.00130    0.00440
 19 Pd   -0.01546   -0.00432    0.02406
 20 Au   -0.00560    0.00450   -0.02153
 21 Pd    0.00331    0.00463   -0.00028
 22 Pd   -0.00750   -0.00895   -0.00694
 23 Pd    0.00051   -0.00163   -0.00682
 24 Au   -0.01187   -0.00688   -0.00251
 25 Au    0.01037    0.00127   -0.01357
 26 Au   -0.00447    0.00939    0.00995
 27 Pd    0.00997    0.00435    0.00354
 28 Au    0.02344   -0.00891   -0.02394
 29 Pd    0.00422   -0.00239   -0.01540
 30 Pd   -0.00275   -0.00560    0.00488
 31 Pd    0.00718   -0.00479    0.00353
 32 Pd   -0.00982    0.00824    0.00373
 33 Pd   -0.00313    0.00617   -0.00048
 34 Au    0.00974   -0.00560   -0.01163
 35 Pd    0.00210    0.00623   -0.00949
 36 Pd   -0.00167    0.00121    0.00113
 37 Au   -0.00702   -0.00033   -0.00325
 38 Pd    0.00877   -0.01679   -0.00497
 39 Pd    0.01029   -0.01326    0.00195
 40 Au   -0.00406    0.00891   -0.01121
 41 Au   -0.00827    0.01053   -0.00839
 42 Pd   -0.00143    0.01693   -0.00650
 43 Pd   -0.01030    0.00346   -0.00968
 44 Pd   -0.00634   -0.00613   -0.00173
 45 Pd   -0.00120   -0.00045    0.00279
 46 Au    0.00726    0.00166   -0.01118
 47 Pd    0.01453   -0.00380    0.01619

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.541    42.541   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    161.030   161.030   1.3% ||
Hamiltonian:                                24.124     0.142   0.0% |
 Atomic:                                     3.695     2.333   0.0% |
  XC Correction:                             1.362     1.362   0.0% |
 Calculate atomic Hamiltonians:             13.556    13.556   0.1% |
 Communicate:                                0.167     0.167   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.069     0.069   0.0% |
 XC 3D grid:                                 6.493     6.493   0.1% |
LCAO initialization:                       148.155     0.400   0.0% |
 LCAO eigensolver:                           7.046     0.002   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.054     0.054   0.0% |
  Distribute overlap matrix:                 0.277     0.277   0.0% |
  Orbital Layouts:                           0.680     0.680   0.0% |
  Potential matrix:                          5.936     5.936   0.0% |
  Sum over cells:                            0.058     0.058   0.0% |
 LCAO to grid:                             139.076   139.076   1.1% |
 Set positions (LCAO WFS):                   1.633     0.361   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.920     0.920   0.0% |
  ST tci:                                    0.279     0.279   0.0% |
  mktci:                                     0.071     0.071   0.0% |
PWDescriptor:                                1.161     1.161   0.0% |
Redistribute:                                0.065     0.065   0.0% |
SCF-cycle:                               11996.063   156.025   1.3% ||
 Davidson:                               10361.860  1765.522  14.2% |-----|
  Apply H:                                1096.302  1074.210   8.6% |--|
   HMM T:                                   22.092    22.092   0.2% |
  Subspace diag:                          1746.130     0.052   0.0% |
   calc_h_matrix:                         1334.809   268.423   2.2% ||
    Apply H:                              1066.385  1043.391   8.4% |--|
     HMM T:                                 22.994    22.994   0.2% |
   diagonalize:                             30.265    30.265   0.2% |
   rotate_psi:                             381.003   381.003   3.1% ||
  calc. matrices:                         3817.943  1627.762  13.1% |----|
   Apply H:                               2190.180  2146.175  17.3% |------|
    HMM T:                                  44.005    44.005   0.4% |
  diagonalize:                            1259.277  1259.277  10.1% |---|
  rotate_psi:                              676.687   676.687   5.4% |-|
 Density:                                  947.345     0.012   0.0% |
  Atomic density matrices:                   2.347     2.347   0.0% |
  Mix:                                     373.986   373.986   3.0% ||
  Multipole moments:                         0.189     0.189   0.0% |
  Pseudo density:                          570.812   570.803   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              493.860     2.888   0.0% |
  Atomic:                                   77.747    48.381   0.4% |
   XC Correction:                           29.366    29.366   0.2% |
  Calculate atomic Hamiltonians:           287.373   287.373   2.3% ||
  Communicate:                               0.864     0.864   0.0% |
  Poisson:                                   1.389     1.389   0.0% |
  XC 3D grid:                              123.599   123.599   1.0% |
 Orthonormalize:                            36.973     0.004   0.0% |
  calc_s_matrix:                             5.707     5.707   0.0% |
  inverse-cholesky:                          1.343     1.343   0.0% |
  projections:                              20.961    20.961   0.2% |
  rotate_psi_s:                              8.957     8.957   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      49.956    49.956   0.4% |
-------------------------------------------------------------------
Total:                                             12423.096 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 09:52:00 2023
